7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid

C15H23NO5S — CID 59687898

IUPAC7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid
SMILESCC(=O)CCN1C(=O)CC(SCCCCCCC(=O)O)C1=O
InChIInChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20)
InChIKeyGTFKIBOMOJBUOM-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.86
Rot. Bonds11

About 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid

7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid (PubChem CID 59687898) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid.

Molecular Properties

Compound Name7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid
PubChem CID59687898
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid
SMILESCC(=O)CCN1C(=O)CC(SCCCCCCC(=O)O)C1=O
InChIInChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20)
InChIKeyGTFKIBOMOJBUOM-UHFFFAOYSA-N
XLogP1.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid?
The IUPAC name of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid (CID 59687898) is 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid.
What is the SMILES notation for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid?
The canonical SMILES for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid is CC(=O)CCN1C(=O)CC(SCCCCCCC(=O)O)C1=O.
What is the InChIKey of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid?
The InChIKey is GTFKIBOMOJBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20).
What are the key properties of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid?
7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid has a molecular weight of 329.42 g/mol, XLogP of 1.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid is sourced from PubChem (CID 59687898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).